DFT study on pathways of partial oxidation of DME under cold plasma conditions

Abstract

Pathways of partial oxidation of dimethyl ether under cold plasma conditions have been studied by density functional theory method in this work. Total energies, energy barriers and reaction enthalpies at 0 K or 298.15 K have been calculated at GGA/PW91/DNP level. The calculation shows that, with the presence of O 2, the energy barrier of dimethyl ether conversion is reduced and the conversion from dimethyl ether to H 2 and CO is promoted under cold plasma conditions. The formation of syngas is through a multi-step pathway via the conversions of methoxymethyl radical (CH 3OCH 2·), formaldehyde, HCO·, CH 3·, CH 3O·, while the recombination of H generates extra hydrogen. The formation and effect of dimethyl ether anions have been also investigated in this work.